2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride

C37H39ClF3N7O2 — CID 159074403

IUPAC2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1.Cl.[H]/N=C(\N)N(C)Cc1ccccc1
InChIInChI=1S/C28H25F3N4O2.C9H13N3.ClH/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31;1-12(9(10)11)7-8-5-3-2-4-6-8;/h2-15,18H,16-17,19H2,1H3,(H,32,36);2-6H,7H2,1H3,(H3,10,11);1H
InChIKeyXRSHCJDXNHYGHG-UHFFFAOYSA-N
MW706.21 g/mol
LogP7.04
Rot. Bonds11

About 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride

2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride (PubChem CID 159074403) has the molecular formula C37H39ClF3N7O2 and a molecular weight of 706.21 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride
PubChem CID159074403
Molecular FormulaC37H39ClF3N7O2
Molecular Weight706.21 g/mol
Exact Mass705.28
IUPAC Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1.Cl.[H]/N=C(\N)N(C)Cc1ccccc1
InChIInChI=1S/C28H25F3N4O2.C9H13N3.ClH/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31;1-12(9(10)11)7-8-5-3-2-4-6-8;/h2-15,18H,16-17,19H2,1H3,(H,32,36);2-6H,7H2,1H3,(H3,10,11);1H
InChIKeyXRSHCJDXNHYGHG-UHFFFAOYSA-N
XLogP7.04
TPSA120.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.21
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
2-[benzyl(ethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218728
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
2-(2-methoxyphenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzyl-amide
CID 10386369
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(2-aminophenyl)-4-((4-(4-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570931
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570973
N-(2-aminophenyl)-4-((4-(4-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570974

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride (CID 159074403) is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride is CN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1.Cl.[H]/N=C(\N)N(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride?
The InChIKey is XRSHCJDXNHYGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2.C9H13N3.ClH/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31;1-12(9(10)11)7-8-5-3-2-4-6-8;/h2-15,18H,16-17,19H2,1H3,(H,32,36);2-6H,7H2,1H3,(H3,10,11);1H.
What are the key properties of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride?
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride has a molecular weight of 706.21 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;1-benzyl-1-methylguanidine;hydrochloride is sourced from PubChem (CID 159074403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).